qe_dic = {
'&CONTROL': {
'pseudo_dir': '/home/hidde/hidde/Unige/dft/pseudo/'
},
'&SYSTEM': {
'occupations': 'smearing',
'smearing': 'mv',
'degauss': 0.015,
'ecutwfc': 45,
'ecutrho': 180,
'nbnd': 30
}
}
graphene_lat = Lattice(2.45951214)
C_dic = dict(name='C', color='blue', draw_radius=50, pseudo_potential='C.pbe-n-kjpaw_psl.1.0.0.UPF', weight=12.0107)
graphene_lat.set_atom(np.array((0, 0, 0)), C_dic)
graphene_lat.set_atom(np.array([0, 1.42, 0]), C_dic)
data_dir = '/home/hidde/hidde/Unige/dft/graphene'
graphene = DFT('graphene', data_dir, data_dir)
graphene.prepare_qe(qe_dic)
graphene.import_lattice(my_lat)
graphene.set_k_grid(8)
graphene.set_k_path([(0, 0, 0), (0.5, 0, 0), (1/3, 1/3, 0), (0, 0, 0)], ["Γ", "M", "K", "Γ"], 100)
graphene.plot_bands(dis_min=-6, dis_max=-4, α=0.3)
w90_dic = {
'num_wann': 2,
'num_bands': 30,
'num_iter': 2000
}
atoms = {
'C': {'weight': 12.0107,
'pseudo_potential': 'C.pbe-n-kjpaw_psl.1.0.0.UPF',
'loc': [np.array([0, 0, 0]), np.array([0, 1.42, 0])],
'projections': ['pz'],
'color': 'grey'
}
}
data_dir = '../'*3 + 'dft_data'
graphene = moire.dft.W90(w90_dic, qe_dic, "/home/hidde/hidde/Unige/dft/graphene", 'graphene',
[np.array([2.45951214, 0, 0]), np.array([-1.2297560, 2.130000, 0])], data_dir=data_dir)
graphene.set_atoms(atoms)
graphene.set_k_grid(8)
graphene.set_k_path([(0, 0, 0), (0.5, 0, 0), (1/3, 1/3, 0), (0, 0, 0)], ["Γ", "M", "K", "Γ"], 100)
graphene.set_window(-12, 8, -4.3, -4.1, 500)